> I get one big file with multiple Molecules within. The file will look > something like this: > > <File> > > Heptane >
Well, the biggest problem I see is that as you've written it, it isn't any particular format supported by Open Babel. CML would probably be the best, and it does support multiple molecules in one "input" file, e.g. <?xml version="1.0"?> <cml xmlns="http://www.xml-cml.org/schema";> <molecule id="ABUJISKGUCDWQH-UHFFFAOYSA-N.out"> … </molecule> <molecule> ... </molecule> > I will need to load this file and have to get 3 single Ouputfiles called: > Heptane.SMI (or any other output format) > Heptanol.SMI (or any other output format) Well, to split, you'd do something like this: obabel full.cml -m -O full.smi This will give you full1.smi, full2.smi, etc. -Geoff ------------------------------------------------------------------------------ Write once. Port to many. Get the SDK and tools to simplify cross-platform app development. Create new or port existing apps to sell to consumers worldwide. Explore the Intel AppUpSM program developer opportunity. appdeveloper.intel.com/join http://p.sf.net/sfu/intel-appdev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
